Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO2-bronze nanocrystals in Li-ion battery electrodes

This article provides a demonstration of tools for operando pair distribution function analysis of nanocrystalline functional materials. The particular case used is 3 nm TiO2-bronze nanocrystals as active electrode material in a Li-ion battery.


Appendix C
Ex situ PDF refinements PDF fits w. phase contributions Batch one: pristine material  C2.Results for the lithiated bronze phase from two-phase refinement of ex situ PDF data for the chemically lithiated material of batch one.Please see Table C3 for results of the lithiated anatase phase and the weighted residual.

Fig. C1 .
Fig. C1.Ex situ PDF refinements.The reduced atomic pair distribution function, G, in arbitrary units, arb.u., is shown as a function of the interatomic distance, r, in Ångström, Å.The observed PDF, G obs , is shown as blue circles, the calculated PDF, G calc , is shown as a red line, and the difference between the observed and calculated PDFs, G diff , is shown as a green line.Contributions for individual phases are shown as cyan (bronze), grey (anatase), yellow (lithiated bronze), maroon (lithiated anatase), and beige (modified graphite) lines.The weighted residual value, R w , is displayed to the right in each subplot.(a) pristine, batch 1, (b) lithiated, batch 1, (c) pristine, batch 2, (d) cathode mix, batch 2, and (e) operando cell, batch 2, first frame.

Table C1 .
Results from one-phase refinement of ex situ PDF data for the pristine material of batch one.Batch one: lithiated material (two Li x TiO 2 phases) Li x TiO 2 -bronze

Table C3 .
Results for the lithiated anatase phase from two-phase refinement of ex situ PDF data for the chemically lithiated material of batch one.Please see TableC2for results of the lithiated bronze phase.

Table C4 .
Results for the bronze phase from two-phase refinement of ex situ PDF data for the pristine sample of batch two.Please see TableC5for results of the anatase phase.

Table C5 .
Results for the anatase phase from two-phase refinement of ex situ PDF data for the pristine material of batch two.Please see TableC4for results of the bronze phase.

Table C6 .
Results for the bronze phase from the refinement of the ex situ PDF data for the cathode composite.Please see TableC7 and Table C8for the results of the anatase and modified graphite phases, respectively.

Table C8 .
Results for the modified graphite phase from the refinement of the ex situ PDF data for the cathode composite.Please see TableC6and TableC7for results of the bronze and anatase phases, respectively.

Table C9 .
Results for the bronze phase from the refinement of the first operando frame for the batch two material.Please see TableC10 and Table C11for the results of the anatase and modified graphite phases, respectively.

Table C10 .
Results for the anatase phase from the refinement of the first operando frame for the batch two material.Please see TableC9and TableC11for the results of the bronze and modified graphite phases, respectively.